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	hartrees
Energy at 0K	-323.540425
Energy at 298.15K	-323.545306
Nuclear repulsion energy	297.265452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3107	4.02
2	A₁	3234	3094	8.29
3	A₁	3215	3076	0.00
4	A₁	2356	2254	2.80
5	A₁	1691	1617	0.08
6	A₁	1544	1477	10.54
7	A₁	1232	1179	0.04
8	A₁	1202	1150	0.17
9	A₁	1058	1012	2.86
10	A₁	1019	975	0.53
11	A₁	773	739	1.63
12	A₁	463	443	0.01
13	A₂	981	939	0.00
14	A₂	867	830	0.00
15	A₂	403	385	0.00
16	B₁	986	943	0.01
17	B₁	933	892	1.98
18	B₁	765	732	54.14
19	B₁	663	634	12.23
20	B₁	551	527	12.07
21	B₁	379	362	0.62
22	B₁	144	138	1.47
23	B₂	3243	3102	9.44
24	B₂	3226	3086	2.52
25	B₂	1664	1592	1.97
26	B₂	1493	1429	6.05
27	B₂	1351	1293	0.65
28	B₂	1317	1260	2.18
29	B₂	1178	1127	0.29
30	B₂	1108	1060	2.99
31	B₂	633	606	0.12
32	B₂	550	527	0.08
33	B₂	163	156	3.88

Atom	y (Å)	z (Å)
N1	0.000	3.232
C2	0.000	2.062
C3	0.000	0.608
C4	1.223	-0.092
C5	-1.223	-0.092
C6	1.217	-1.494
C7	-1.217	-1.494
C8	0.000	-2.195
H9	2.166	0.464
H10	-2.166	0.464
H11	2.166	-2.040
H12	-2.166	-2.040
H13	0.000	-3.291

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1694	2.6241	3.5412	3.5412	4.8796	4.8796	5.4270	3.5143	3.5143	5.6990	5.6990	6.5223
C2	1.1694		1.4547	2.4769	2.4769	3.7585	3.7585	4.2576	2.6917	2.6917	4.6388	4.6388	5.3529
C3	2.6241	1.4547		1.4087	1.4087	2.4283	2.4283	2.8029	2.1706	2.1706	3.4205	3.4205	3.8981
C4	3.5412	2.4769	1.4087		2.4459	1.4020	2.8141	2.4333	1.0945	3.4340	2.1643	3.9091	3.4247
C5	3.5412	2.4769	1.4087	2.4459		2.8141	1.4020	2.4333	3.4340	1.0945	3.9091	2.1643	3.4247
C6	4.8796	3.7585	2.4283	1.4020	2.8141		2.4341	1.4048	2.1756	3.9085	1.0950	3.4270	2.1703
C7	4.8796	3.7585	2.4283	2.8141	1.4020	2.4341		1.4048	3.9085	2.1756	3.4270	1.0950	2.1703
C8	5.4270	4.2576	2.8029	2.4333	2.4333	1.4048	1.4048		3.4297	3.4297	2.1718	2.1718	1.0953
H9	3.5143	2.6917	2.1706	1.0945	3.4340	2.1756	3.9085	3.4297		4.3316	2.5037	5.0035	4.3345
H10	3.5143	2.6917	2.1706	3.4340	1.0945	3.9085	2.1756	3.4297	4.3316		5.0035	2.5037	4.3345
H11	5.6990	4.6388	3.4205	2.1643	3.9091	1.0950	3.4270	2.1718	2.5037	5.0035		4.3325	2.5015
H12	5.6990	4.6388	3.4205	3.9091	2.1643	3.4270	1.0950	2.1718	5.0035	2.5037	4.3325		2.5015
H13	6.5223	5.3529	3.8981	3.4247	3.4247	2.1703	2.1703	1.0953	4.3345	4.3345	2.5015	2.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.759
C2	C3	C5	119.759	C3	C4	C6	119.518
C3	C4	H9	119.724	C3	C5	C7	119.518
C3	C5	H10	119.724	C4	C3	C5	120.482
C4	C6	C8	120.204	C4	C6	H11	119.664
C5	C7	C8	120.204	C5	C7	H12	119.664
C6	C4	H9	120.758	C6	C8	C7	120.075
C6	C8	H13	119.963	C7	C5	H10	120.758
C7	C8	H13	119.963	C8	C6	H11	120.132
C8	C7	H12	120.132

All results from a given calculation for C₆H₅CN (phenyl cyanide)

using model chemistry: CCD/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H5CN (phenyl cyanide)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CN (phenyl cyanide)